Materials Data on TaCl4F by Materials Project

Abstract

TaCl4F crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two TaCl4F clusters. Ta5+ is bonded to four Cl1- and two equivalent F1- atoms to form corner-sharing TaCl4F2 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.27 Å) and two longer (2.32 Å) Ta–Cl bond lengths. Both Ta–F bond lengths are 2.11 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. F1- is bonded in a linear geometry to two equivalent Ta5+ atoms.